4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one

C₆H₅N₃OS — CID 178052726

About 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one

4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 178052726) has the molecular formula C₆H₅N₃OS and a molecular weight of 167.19 g/mol. Its IUPAC name is 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 178052726
• Molecular Formula: C₆H₅N₃OS
• Molecular Weight: 167.19 g/mol
• Exact Mass: 167.02
• IUPAC Name: 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: O=C1Cc2c([nH]cnc2=S)N1
• InChI: InChI=1S/C6H5N3OS/c10-4-1-3-5(9-4)7-2-8-6(3)11/h2H,1H2,(H2,7,8,9,10,11)
• InChIKey: QZNZDKCYYUKYQA-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	167.19
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one (CID 178052726) is 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one is O=C1Cc2c([nH]cnc2=S)N1.

What is the InChIKey of 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is QZNZDKCYYUKYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS/c10-4-1-3-5(9-4)7-2-8-6(3)11/h2H,1H2,(H2,7,8,9,10,11).

What are the key properties of 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one?

4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 167.19 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-sulfanylidene-5,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 178052726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 178052726 — identifiers, structure, computed properties (public domain)

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